MMsINC Database Search


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MMsINC code: MMs01569610

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H22N4O3/c1-17(28)30-21-9-7-19(8-10-21)18-3-5-20(6-4-18)22(29)26-13-15-27(16-14-26)23-24-11-2-12-25-23/h2-12H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.304 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.58011	SlogP: 3.0313	Reactive groups: 0

Topological Properties
Globularity: 0.0340363	Sterimol/B1: 3.49782	Sterimol/B2: 3.5466	Sterimol/B3: 4.34731
Sterimol/B4: 6.43992	Sterimol/L: 22.132

Surface and Volume Properties
Accessible surface: 688.692	Positive charged surface: 450.191	Negative charged surface: 227.561	Volume: 381.875
Hydrophobic surface: 579.443	Hydrophilic surface: 109.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.